6-(2,6-difluorophenyl)-2-phenyl-1H-pyrimidine-4-thione

C16H10F2N2S — CID 106518283

IUPAC6-(2,6-difluorophenyl)-2-phenyl-1H-pyrimidine-4-thione
SMILESFc1cccc(F)c1-c1cc(=S)nc(-c2ccccc2)[nH]1
InChIInChI=1S/C16H10F2N2S/c17-11-7-4-8-12(18)15(11)13-9-14(21)20-16(19-13)10-5-2-1-3-6-10/h1-9H,(H,19,20,21)
InChIKeyMLHMIROXIBPVQV-UHFFFAOYSA-N
MW300.33 g/mol
LogP4.75
Rot. Bonds2

About 6-(2,6-difluorophenyl)-2-phenyl-1H-pyrimidine-4-thione

6-(2,6-difluorophenyl)-2-phenyl-1H-pyrimidine-4-thione (PubChem CID 106518283) has the molecular formula C16H10F2N2S and a molecular weight of 300.33 g/mol. Its IUPAC name is 6-(2,6-difluorophenyl)-2-phenyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2,6-difluorophenyl)-2-phenyl-1H-pyrimidine-4-thione
PubChem CID106518283
Molecular FormulaC16H10F2N2S
Molecular Weight300.33 g/mol
Exact Mass300.05
IUPAC Name6-(2,6-difluorophenyl)-2-phenyl-1H-pyrimidine-4-thione
SMILESFc1cccc(F)c1-c1cc(=S)nc(-c2ccccc2)[nH]1
InChIInChI=1S/C16H10F2N2S/c17-11-7-4-8-12(18)15(11)13-9-14(21)20-16(19-13)10-5-2-1-3-6-10/h1-9H,(H,19,20,21)
InChIKeyMLHMIROXIBPVQV-UHFFFAOYSA-N
XLogP4.75
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-(2,6-difluorophenyl)-2-phenyl-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-fluoro-5-methylphenyl)-2-phenyl-1H-pyrimidine-4-thione
CID 106514190
6-(4-chlorophenyl)-2-phenyl-1H-pyrimidine-4-thione
CID 106513843
6-(2-methyl-4-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione
CID 106521446
6-(4-methyl-3-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione
CID 106518926
2-(5-fluoro-2-pyridinyl)-6-phenyl-1H-pyrimidine-4-thione
CID 106474903
5-(2-phenyl-4-sulfanylidene-1H-pyrimidin-6-yl)thiophene-2-carbonitrile
CID 106516124
2-(3-bromo-4-chlorophenyl)-6-phenyl-1H-pyrimidine-4-thione
CID 106474965
6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione
CID 94076931
6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione
CID 106478359
4-(2-fluorophenyl)-2-phenyl-1H-pyrimidin-6-one
CID 136692393
2-tert-butyl-6-(2,6-difluoro-3-methylphenyl)-1H-pyrimidine-4-thione
CID 106520877
2-(3-methoxyphenyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475731

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluorophenyl)-2-phenyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2,6-difluorophenyl)-2-phenyl-1H-pyrimidine-4-thione (CID 106518283) is 6-(2,6-difluorophenyl)-2-phenyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2,6-difluorophenyl)-2-phenyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2,6-difluorophenyl)-2-phenyl-1H-pyrimidine-4-thione is Fc1cccc(F)c1-c1cc(=S)nc(-c2ccccc2)[nH]1.
What is the InChIKey of 6-(2,6-difluorophenyl)-2-phenyl-1H-pyrimidine-4-thione?
The InChIKey is MLHMIROXIBPVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N2S/c17-11-7-4-8-12(18)15(11)13-9-14(21)20-16(19-13)10-5-2-1-3-6-10/h1-9H,(H,19,20,21).
What are the key properties of 6-(2,6-difluorophenyl)-2-phenyl-1H-pyrimidine-4-thione?
6-(2,6-difluorophenyl)-2-phenyl-1H-pyrimidine-4-thione has a molecular weight of 300.33 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluorophenyl)-2-phenyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106518283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).